REMARK Name = BDB035533 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.208 -0.765 0.249 0.00 0.00 -0.030 A ATOM 2 C LIG 1 -1.824 -0.659 0.003 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -1.157 0.569 -0.079 0.00 0.00 +0.039 A ATOM 4 C LIG 1 -1.925 1.735 0.046 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -3.312 1.702 0.257 0.00 0.00 +0.029 A ATOM 6 C LIG 1 -3.913 0.448 0.393 0.00 0.00 +0.027 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.251 0.638 -0.275 0.00 0.00 -0.263 N ATOM 8 C LIG 1 1.146 -0.438 -0.273 0.00 0.00 +0.251 C ATOM 9 O LIG 1 0.965 -1.627 -0.085 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.480 0.116 -0.538 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.686 -0.550 -0.648 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.836 0.209 -0.913 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.731 1.615 -1.039 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.493 2.278 -0.921 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.370 1.495 -0.669 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.943 1.902 -0.485 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 3.379 3.773 -1.056 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.862 4.352 0.062 0.00 0.00 -0.166 F ATOM 19 F LIG 1 4.565 4.396 -1.290 0.00 0.00 -0.166 F ATOM 20 F LIG 1 2.553 4.135 -2.076 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.186 -0.473 -1.020 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.714 -0.749 0.309 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.570 0.063 0.909 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 8.069 -1.308 0.406 0.00 0.00 +0.017 C ATOM 25 C LIG 1 8.593 -2.046 -0.854 0.00 0.00 +0.022 C ATOM 26 C LIG 1 9.919 -1.270 -0.668 0.00 0.00 +0.004 C ATOM 27 C LIG 1 9.123 -0.205 0.120 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.236 -2.053 1.724 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 29 ATOM 29 C LIG 1 -3.956 -2.178 0.382 0.00 0.00 +0.056 C ATOM 30 C LIG 1 -3.354 -3.432 -0.346 0.00 0.00 +0.022 C ATOM 31 C LIG 1 -4.792 -3.862 -0.720 0.00 0.00 -0.012 C ATOM 32 C LIG 1 -4.980 -4.474 -2.093 0.00 0.00 +0.007 C ATOM 33 C LIG 1 -5.199 -2.379 -0.564 0.00 0.00 +0.022 C BRANCH 29 36 ATOM 34 C LIG 1 -1.968 -2.542 2.910 0.00 0.00 +0.151 C ATOM 35 N LIG 1 -3.403 -2.614 2.944 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -4.287 -2.467 1.910 0.00 0.00 +0.144 A ATOM 37 N LIG 1 -5.513 -2.589 2.379 0.00 0.00 -0.134 NA ATOM 38 N LIG 1 -5.431 -2.827 3.731 0.00 0.00 -0.138 NA ATOM 39 C LIG 1 -4.159 -2.836 4.054 0.00 0.00 +0.224 A ENDBRANCH 29 36 ENDBRANCH 1 29 BRANCH 5 40 ATOM 40 N LIG 1 -3.980 2.911 0.451 0.00 0.00 -0.341 N ATOM 41 H LIG 1 -3.545 3.685 -0.044 0.00 0.00 +0.146 HD BRANCH 40 42 ATOM 42 C LIG 1 -5.441 2.994 0.498 0.00 0.00 +0.070 C ATOM 43 C LIG 1 -6.068 2.868 -0.888 0.00 0.00 +0.022 C ATOM 44 C LIG 1 -5.896 4.244 -1.522 0.00 0.00 +0.002 C ATOM 45 C LIG 1 -5.833 5.237 -0.364 0.00 0.00 +0.002 C ATOM 46 C LIG 1 -5.862 4.404 0.917 0.00 0.00 +0.022 C ENDBRANCH 40 42 ENDBRANCH 5 40 TORSDOF 9